benzyl (2S)-5-[[amino(nitramido)methylidene]amino]-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]pentanoate

C33H43N9O10 — CID 15017842

IUPACbenzyl (2S)-5-[[amino(nitramido)methylidene]amino]-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]pentanoate
SMILESC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC/N=C(\N)N[N+](=O)[O-])C(=O)OCc1ccccc1
InChIInChI=1S/C33H43N9O10/c1-21(37-28(44)25(18-27(34)43)39-33(48)52-20-23-12-6-3-7-13-23)30(46)41-17-9-15-26(41)29(45)38-24(14-8-16-36-32(35)40-42(49)50)31(47)51-19-22-10-4-2-5-11-22/h2-7,10-13,21,24-26H,8-9,14-20H2,1H3,(H2,34,43)(H,37,44)(H,38,45)(H,39,48)(H3,35,36,40)/t21-,24-,25-,26-/m0/s1
InChIKeyJQFONUPJCZCAHT-PZYJALBSSA-N
MW725.76 g/mol
LogP-0.24
Rot. Bonds18

About benzyl (2S)-5-[[amino(nitramido)methylidene]amino]-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]pentanoate

benzyl (2S)-5-[[amino(nitramido)methylidene]amino]-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]pentanoate (PubChem CID 15017842) has the molecular formula C33H43N9O10 and a molecular weight of 725.76 g/mol. Its IUPAC name is benzyl (2S)-5-[[amino(nitramido)methylidene]amino]-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]pentanoate.

Molecular Properties

Compound Namebenzyl (2S)-5-[[amino(nitramido)methylidene]amino]-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]pentanoate
PubChem CID15017842
Molecular FormulaC33H43N9O10
Molecular Weight725.76 g/mol
Exact Mass725.31
IUPAC Namebenzyl (2S)-5-[[amino(nitramido)methylidene]amino]-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]pentanoate
SMILESC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC/N=C(\N)N[N+](=O)[O-])C(=O)OCc1ccccc1
InChIInChI=1S/C33H43N9O10/c1-21(37-28(44)25(18-27(34)43)39-33(48)52-20-23-12-6-3-7-13-23)30(46)41-17-9-15-26(41)29(45)38-24(14-8-16-36-32(35)40-42(49)50)31(47)51-19-22-10-4-2-5-11-22/h2-7,10-13,21,24-26H,8-9,14-20H2,1H3,(H2,34,43)(H,37,44)(H,38,45)(H,39,48)(H3,35,36,40)/t21-,24-,25-,26-/m0/s1
InChIKeyJQFONUPJCZCAHT-PZYJALBSSA-N
XLogP-0.24
TPSA279.78 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500725.76
LogP ≤ 5-0.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

Analyze benzyl (2S)-5-[[amino(nitramido)methylidene]amino]-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]pentanoate with MolForge

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Related Compounds

benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-[[amino(nitramido)methylidene]amino]-1-oxopentan-2-yl]carbamate
CID 131710597
(2S)-1-[(2S)-5-[[amino(nitramido)methylidene]amino]-2-[3-(phenylmethoxycarbonylamino)propanoylamino]pentanoyl]pyrrolidine-2-carboxylic acid
CID 131710598
(2S)-5-[[amino(nitramido)methylidene]amino]-2-[[(2S)-1-[(2S)-5-oxo-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoic acid
CID 131717414
(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid
CID 95048755
(2S)-3-phenyl-2-[[(2S)-1-[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 53249330
benzyl (4S)-5-[[(2S)-5-[[amino(nitramido)methylidene]amino]-1-oxo-1-phenylmethoxypentan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 10394216
benzyl N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-[[(4S)-7-(diaminomethylideneamino)-1-fluoro-2,3-dioxoheptan-4-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 129275051
dibenzyl (2S)-2-[[(2S)-2-[[(2S)-5-[[amino(nitramido)methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]butanedioate
CID 10510001
methyl 5-[[amino(nitramido)methylidene]amino]-2-[2,6-bis(phenylmethoxycarbonylamino)hexanoylamino]pentanoate
CID 117065895
benzyl 1-[5-[[amino(nitramido)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-4-methylpiperidine-2-carboxylate
CID 170458255
tert-butyl (2S)-5-[[amino(nitramido)methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 169435301
benzyl (2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoate
CID 54077162

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-5-[[amino(nitramido)methylidene]amino]-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]pentanoate?
The IUPAC name of benzyl (2S)-5-[[amino(nitramido)methylidene]amino]-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]pentanoate (CID 15017842) is benzyl (2S)-5-[[amino(nitramido)methylidene]amino]-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]pentanoate.
What is the SMILES notation for benzyl (2S)-5-[[amino(nitramido)methylidene]amino]-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]pentanoate?
The canonical SMILES for benzyl (2S)-5-[[amino(nitramido)methylidene]amino]-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]pentanoate is C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC/N=C(\N)N[N+](=O)[O-])C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-5-[[amino(nitramido)methylidene]amino]-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]pentanoate?
The InChIKey is JQFONUPJCZCAHT-PZYJALBSSA-N. The full InChI is InChI=1S/C33H43N9O10/c1-21(37-28(44)25(18-27(34)43)39-33(48)52-20-23-12-6-3-7-13-23)30(46)41-17-9-15-26(41)29(45)38-24(14-8-16-36-32(35)40-42(49)50)31(47)51-19-22-10-4-2-5-11-22/h2-7,10-13,21,24-26H,8-9,14-20H2,1H3,(H2,34,43)(H,37,44)(H,38,45)(H,39,48)(H3,35,36,40)/t21-,24-,25-,26-/m0/s1.
What are the key properties of benzyl (2S)-5-[[amino(nitramido)methylidene]amino]-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]pentanoate?
benzyl (2S)-5-[[amino(nitramido)methylidene]amino]-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]pentanoate has a molecular weight of 725.76 g/mol, XLogP of -0.24, 18 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-5-[[amino(nitramido)methylidene]amino]-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]pentanoate is sourced from PubChem (CID 15017842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).